2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine

C17H20BrNO2 — CID 62937844

IUPAC2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
SMILESNCCc1cccc(Br)c1OCCCOc1ccccc1
InChIInChI=1S/C17H20BrNO2/c18-16-9-4-6-14(10-11-19)17(16)21-13-5-12-20-15-7-2-1-3-8-15/h1-4,6-9H,5,10-13,19H2
InChIKeyXEYNTNFFBIIXDW-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.80
Rot. Bonds8

About 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine

2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine (PubChem CID 62937844) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
PubChem CID62937844
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
SMILESNCCc1cccc(Br)c1OCCCOc1ccccc1
InChIInChI=1S/C17H20BrNO2/c18-16-9-4-6-14(10-11-19)17(16)21-13-5-12-20-15-7-2-1-3-8-15/h1-4,6-9H,5,10-13,19H2
InChIKeyXEYNTNFFBIIXDW-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476290
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
2-[3-bromo-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 61391911
4-[2-(2,6-dibromophenoxy)ethoxy]aniline
CID 43366084
2-[3-methoxy-2-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22680824
2-[3-bromo-2-(2,3-dichloroprop-2-enoxy)phenyl]ethanamine
CID 79172889

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine (CID 62937844) is 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine is NCCc1cccc(Br)c1OCCCOc1ccccc1.
What is the InChIKey of 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The InChIKey is XEYNTNFFBIIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c18-16-9-4-6-14(10-11-19)17(16)21-13-5-12-20-15-7-2-1-3-8-15/h1-4,6-9H,5,10-13,19H2.
What are the key properties of 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine is sourced from PubChem (CID 62937844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).